(3R,4S)-1-(azepane-1-sulfonyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 499195
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]([C@@H](c2oc(cc2)C)C1)N(C)C)N1CCCCCC1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N(C)C)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C17H29N3O3S/c1-14-8-9-17(23-14)15-12-20(13-16(15)18(2)3)24(21,22)19-10-6-4-5-7-11-19/h8-9,15-16H,4-7,10-13H2,1-3H3/t15-,16-/m0/s1
• InChIKey: AGVFAWVEULYONP-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(azepane-1-sulfonyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(azepane-1-sulfonyl)-N,N-dimethyl-4-(5-methylfuran-2-yl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(1-azepanylsulfonyl)-N,N-dimethyl-4-(5-methyl-2-furyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.868072
• LogD (pH = 7.4): 0.7775155
• Log P: 1.1432887
• 摩尔折射率: 95.6023 cm^3
• 极化性: 37.976814 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.21
• LOG S: -1.82
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2